REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1fxr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARKFYVDQDE CIACESCVEI APGAFAMDPE IEKAYVKDVE GASQEEVEEA DATA SEQUENCE MDTCPVQCIH WEDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.673 177.584 0.149 0.000 1.274 1 A CA 0.000 52.117 52.037 0.133 0.000 0.836 1 A CB 0.000 19.122 19.000 0.204 0.000 0.831 2 R N 1.407 121.998 120.500 0.152 0.000 2.570 2 R HA 0.164 4.532 4.340 0.047 0.000 0.277 2 R C 0.002 176.533 176.300 0.386 0.000 1.039 2 R CA 0.150 56.322 56.100 0.120 0.000 1.065 2 R CB 0.475 30.657 30.300 -0.197 0.000 0.964 2 R HN 0.683 nan 8.270 nan 0.000 0.428 3 K N 3.655 124.250 120.400 0.325 0.000 2.237 3 K HA 0.191 4.539 4.320 0.047 0.000 0.270 3 K C -0.902 176.055 176.600 0.596 0.000 1.015 3 K CA -0.128 56.344 56.287 0.307 0.000 0.949 3 K CB 0.500 33.107 32.500 0.178 0.000 0.976 3 K HN 0.415 nan 8.250 nan 0.000 0.472 4 F N 0.945 121.083 119.950 0.313 0.000 2.645 4 F HA 0.558 5.118 4.527 0.055 0.000 0.310 4 F C -1.347 174.559 175.800 0.177 0.000 1.102 4 F CA -1.360 56.736 58.000 0.160 0.000 0.952 4 F CB 0.765 39.674 39.000 -0.152 0.000 1.326 4 F HN 0.528 nan 8.300 nan 0.000 0.456 5 Y N -1.071 119.353 120.300 0.207 0.000 2.592 5 Y HA 0.736 5.317 4.550 0.052 0.000 0.334 5 Y C -2.168 173.857 175.900 0.209 0.000 1.136 5 Y CA -1.883 56.301 58.100 0.141 0.000 1.042 5 Y CB 0.824 39.340 38.460 0.094 0.000 1.325 5 Y HN 0.612 nan 8.280 nan 0.000 0.457 6 V N 2.400 122.473 119.914 0.265 0.000 2.546 6 V HA 0.199 4.347 4.120 0.047 0.000 0.284 6 V C -0.529 175.736 176.094 0.286 0.000 1.050 6 V CA -0.190 62.222 62.300 0.186 0.000 0.981 6 V CB 1.289 33.247 31.823 0.225 0.000 0.990 6 V HN 0.792 nan 8.190 nan 0.000 0.474 7 D N 3.607 124.142 120.400 0.226 0.000 2.441 7 D HA 0.182 4.850 4.640 0.047 0.000 0.221 7 D C 0.921 177.324 176.300 0.171 0.000 1.156 7 D CA 0.001 54.175 54.000 0.291 0.000 0.896 7 D CB 1.258 42.266 40.800 0.345 0.000 1.028 7 D HN 0.551 nan 8.370 nan 0.000 0.509 8 Q N 1.891 121.789 119.800 0.163 0.000 2.291 8 Q HA -0.106 4.262 4.340 0.047 0.000 0.205 8 Q C 0.834 176.886 176.000 0.086 0.000 0.970 8 Q CA 0.694 56.568 55.803 0.117 0.000 0.876 8 Q CB 0.358 29.166 28.738 0.118 0.000 0.935 8 Q HN 0.567 nan 8.270 nan 0.000 0.455 9 D N 0.581 121.033 120.400 0.086 0.000 2.182 9 D HA -0.176 4.492 4.640 0.047 0.000 0.201 9 D C 1.563 177.895 176.300 0.054 0.000 0.986 9 D CA 1.221 55.259 54.000 0.063 0.000 0.847 9 D CB 0.253 41.091 40.800 0.062 0.000 0.942 9 D HN 0.180 nan 8.370 nan 0.000 0.467 10 E N -0.210 120.027 120.200 0.063 0.000 2.340 10 E HA -0.001 4.377 4.350 0.047 0.000 0.194 10 E C 0.140 176.756 176.600 0.026 0.000 0.996 10 E CA -0.173 56.254 56.400 0.046 0.000 0.869 10 E CB 0.027 29.766 29.700 0.065 0.000 0.835 10 E HN 0.060 nan 8.360 nan 0.000 0.493 11 C N 1.019 120.337 119.300 0.030 0.000 2.517 11 C HA 0.000 4.488 4.460 0.047 0.000 0.403 11 C C 1.385 176.378 174.990 0.005 0.000 1.467 11 C CA -0.210 58.815 59.018 0.012 0.000 1.542 11 C CB -1.156 26.604 27.740 0.033 0.000 2.482 11 C HN 0.422 nan 8.230 nan 0.000 0.610 12 I N 5.829 126.391 120.570 -0.013 0.000 3.806 12 I HA 0.197 4.395 4.170 0.047 0.000 0.321 12 I C 1.770 177.879 176.117 -0.014 0.000 1.315 12 I CA 1.313 62.605 61.300 -0.012 0.000 1.148 12 I CB -0.518 37.470 38.000 -0.021 0.000 1.028 12 I HN 0.951 nan 8.210 nan 0.000 0.415 13 A N -0.194 122.620 122.820 -0.011 0.000 2.765 13 A HA -0.366 3.982 4.320 0.047 0.000 0.286 13 A C 2.207 179.775 177.584 -0.026 0.000 1.457 13 A CA 1.185 53.215 52.037 -0.011 0.000 0.899 13 A CB -2.631 16.372 19.000 0.004 0.000 0.983 13 A HN 0.808 nan 8.150 nan 0.000 0.584 14 C N -2.671 116.604 119.300 -0.042 0.000 2.401 14 C HA 0.098 4.586 4.460 0.047 0.000 0.286 14 C C 1.476 176.433 174.990 -0.055 0.000 1.332 14 C CA 1.260 60.249 59.018 -0.048 0.000 1.795 14 C CB -1.301 26.402 27.740 -0.062 0.000 1.922 14 C HN 1.024 nan 8.230 nan 0.000 0.520 15 E N -0.598 119.563 120.200 -0.065 0.000 3.916 15 E HA -0.244 4.133 4.350 0.047 0.000 0.331 15 E C 1.371 177.912 176.600 -0.098 0.000 0.729 15 E CA 0.859 57.217 56.400 -0.070 0.000 1.222 15 E CB -1.790 27.885 29.700 -0.042 0.000 1.633 15 E HN 0.806 nan 8.360 nan 0.000 0.437 16 S N -0.106 115.523 115.700 -0.119 0.000 2.387 16 S HA -0.296 4.202 4.470 0.047 0.000 0.230 16 S C 2.300 176.785 174.600 -0.191 0.000 1.035 16 S CA 1.570 59.689 58.200 -0.135 0.000 1.014 16 S CB -0.594 62.525 63.200 -0.135 0.000 0.836 16 S HN 0.683 nan 8.310 nan 0.000 0.466 17 C N 0.610 119.725 119.300 -0.309 0.000 2.435 17 C HA 0.116 4.604 4.460 0.047 0.000 0.279 17 C C 2.352 177.176 174.990 -0.277 0.000 1.321 17 C CA -0.050 58.657 59.018 -0.518 0.000 1.752 17 C CB -1.541 25.516 27.740 -1.137 0.000 1.959 17 C HN 0.346 nan 8.230 nan 0.000 0.500 18 V N 1.387 121.218 119.914 -0.137 0.000 2.591 18 V HA -0.121 4.027 4.120 0.047 0.000 0.249 18 V C 2.734 178.822 176.094 -0.011 0.000 1.053 18 V CA 2.020 64.317 62.300 -0.003 0.000 1.068 18 V CB -0.716 31.101 31.823 -0.010 0.000 0.689 18 V HN 0.586 nan 8.190 nan 0.000 0.462 19 E N 0.136 120.308 120.200 -0.046 0.000 2.072 19 E HA -0.131 4.247 4.350 0.047 0.000 0.191 19 E C 2.170 178.752 176.600 -0.029 0.000 0.985 19 E CA 1.346 57.725 56.400 -0.035 0.000 0.801 19 E CB -0.103 29.569 29.700 -0.046 0.000 0.750 19 E HN 0.539 nan 8.360 nan 0.000 0.452 20 I N 0.380 120.920 120.570 -0.051 0.000 2.406 20 I HA -0.102 4.096 4.170 0.047 0.000 0.249 20 I C 1.114 177.237 176.117 0.010 0.000 1.122 20 I CA 0.518 61.796 61.300 -0.037 0.000 1.431 20 I CB 0.243 38.195 38.000 -0.080 0.000 1.087 20 I HN -0.054 nan 8.210 nan 0.000 0.424 21 A N 1.010 123.869 122.820 0.065 0.000 3.258 21 A HA 0.392 4.740 4.320 0.047 0.000 0.318 21 A C -1.878 175.814 177.584 0.179 0.000 0.990 21 A CA -0.891 51.238 52.037 0.153 0.000 0.885 21 A CB -0.216 18.960 19.000 0.293 0.000 1.090 21 A HN -0.001 nan 8.150 nan 0.000 0.479 22 P HA -0.045 nan 4.420 nan 0.000 0.229 22 P C 1.343 178.667 177.300 0.040 0.000 1.160 22 P CA 1.513 64.650 63.100 0.063 0.000 0.777 22 P CB 0.230 31.950 31.700 0.033 0.000 0.814 23 G N -0.238 108.582 108.800 0.034 0.000 2.777 23 G HA2 0.115 4.103 3.960 0.047 0.000 0.211 23 G HA3 0.115 4.103 3.960 0.047 0.000 0.211 23 G C 1.459 176.346 174.900 -0.021 0.000 1.149 23 G CA 0.691 45.797 45.100 0.009 0.000 0.785 23 G HN 0.361 nan 8.290 nan 0.000 0.536 24 A N -0.411 122.386 122.820 -0.039 0.000 2.055 24 A HA 0.652 5.000 4.320 0.047 0.000 0.205 24 A C 0.230 177.559 177.584 -0.424 0.000 1.235 24 A CA 0.045 51.964 52.037 -0.198 0.000 0.822 24 A CB 0.302 19.160 19.000 -0.236 0.000 0.903 24 A HN 0.138 nan 8.150 nan 0.000 0.473 25 F N -0.770 119.151 119.950 -0.048 0.000 2.522 25 F HA 0.737 5.289 4.527 0.040 0.000 0.324 25 F C 0.325 176.000 175.800 -0.208 0.000 1.077 25 F CA -0.440 57.481 58.000 -0.132 0.000 0.944 25 F CB 2.068 41.012 39.000 -0.094 0.000 1.175 25 F HN 0.171 nan 8.300 nan 0.000 0.468 26 A N 2.815 125.514 122.820 -0.202 0.000 2.587 26 A HA 0.811 5.159 4.320 0.047 0.000 0.293 26 A C -1.221 176.237 177.584 -0.210 0.000 1.087 26 A CA -0.884 51.020 52.037 -0.222 0.000 0.692 26 A CB 1.570 20.394 19.000 -0.293 0.000 1.291 26 A HN 0.573 nan 8.150 nan 0.000 0.407 27 M N 2.060 121.647 119.600 -0.022 0.000 2.216 27 M HA 0.227 4.734 4.480 0.047 0.000 0.356 27 M C -0.412 176.031 176.300 0.237 0.000 1.205 27 M CA -0.384 54.969 55.300 0.088 0.000 1.122 27 M CB 0.757 33.394 32.600 0.062 0.000 1.571 27 M HN 0.763 nan 8.290 nan 0.000 0.464 28 D N 6.090 126.691 120.400 0.336 0.000 2.336 28 D HA 0.170 4.838 4.640 0.047 0.000 0.249 28 D C -1.550 174.827 176.300 0.129 0.000 1.213 28 D CA -1.592 52.572 54.000 0.273 0.000 0.870 28 D CB 1.480 42.370 40.800 0.150 0.000 1.076 28 D HN 0.299 nan 8.370 nan 0.000 0.483 29 P HA -0.121 nan 4.420 nan 0.000 0.220 29 P C 0.671 177.996 177.300 0.043 0.000 1.148 29 P CA 0.926 64.064 63.100 0.064 0.000 0.803 29 P CB 0.685 32.418 31.700 0.055 0.000 0.782 30 E N -0.696 119.524 120.200 0.034 0.000 2.473 30 E HA 0.117 4.495 4.350 0.047 0.000 0.204 30 E C 1.709 178.320 176.600 0.019 0.000 0.994 30 E CA 0.082 56.494 56.400 0.020 0.000 0.945 30 E CB -0.295 29.411 29.700 0.009 0.000 0.990 30 E HN 0.378 nan 8.360 nan 0.000 0.493 31 I N -2.955 117.631 120.570 0.027 0.000 4.139 31 I HA 0.267 4.465 4.170 0.047 0.000 0.335 31 I C -0.296 175.845 176.117 0.040 0.000 1.327 31 I CA -0.046 61.270 61.300 0.027 0.000 1.112 31 I CB 0.484 38.498 38.000 0.023 0.000 1.058 31 I HN -0.271 nan 8.210 nan 0.000 0.396 32 E N 2.418 122.648 120.200 0.051 0.000 2.389 32 E HA -0.134 4.244 4.350 0.047 0.000 0.243 32 E C -0.681 175.954 176.600 0.058 0.000 1.154 32 E CA 0.776 57.206 56.400 0.051 0.000 0.723 32 E CB -1.066 28.654 29.700 0.033 0.000 1.261 32 E HN 0.607 nan 8.360 nan 0.000 0.390 33 K N -0.929 119.524 120.400 0.088 0.000 2.385 33 K HA 0.762 5.110 4.320 0.047 0.000 0.248 33 K C 0.055 176.747 176.600 0.153 0.000 0.955 33 K CA -0.409 55.937 56.287 0.099 0.000 0.816 33 K CB 2.060 34.621 32.500 0.103 0.000 1.250 33 K HN 0.075 nan 8.250 nan 0.000 0.434 34 A N 1.430 124.328 122.820 0.130 0.000 2.304 34 A HA 0.650 4.998 4.320 0.047 0.000 0.271 34 A C -0.913 176.827 177.584 0.260 0.000 1.091 34 A CA -0.144 51.978 52.037 0.142 0.000 0.812 34 A CB 0.057 19.095 19.000 0.064 0.000 1.056 34 A HN 0.690 nan 8.150 nan 0.000 0.489 35 Y N -1.793 118.609 120.300 0.171 0.000 2.625 35 Y HA 0.604 5.182 4.550 0.047 0.000 0.338 35 Y C -0.861 175.123 175.900 0.140 0.000 1.123 35 Y CA -1.624 56.568 58.100 0.153 0.000 1.046 35 Y CB 0.624 39.136 38.460 0.085 0.000 1.299 35 Y HN 0.340 nan 8.280 nan 0.000 0.464 36 V N 3.400 123.367 119.914 0.088 0.000 2.415 36 V HA 0.110 4.258 4.120 0.047 0.000 0.267 36 V C 0.821 176.846 176.094 -0.115 0.000 1.042 36 V CA 0.054 62.249 62.300 -0.174 0.000 1.000 36 V CB 0.501 32.189 31.823 -0.226 0.000 1.015 36 V HN 0.927 nan 8.190 nan 0.000 0.478 37 K N 2.519 122.769 120.400 -0.251 0.000 2.361 37 K HA 0.161 4.509 4.320 0.047 0.000 0.196 37 K C 0.137 176.698 176.600 -0.064 0.000 1.039 37 K CA 0.352 56.591 56.287 -0.081 0.000 1.001 37 K CB 0.553 32.976 32.500 -0.128 0.000 0.795 37 K HN 0.539 nan 8.250 nan 0.000 0.495 38 D N -0.029 120.294 120.400 -0.129 0.000 2.738 38 D HA 0.028 4.696 4.640 0.047 0.000 0.218 38 D C 0.007 176.235 176.300 -0.121 0.000 1.345 38 D CA -0.537 53.407 54.000 -0.095 0.000 0.943 38 D CB 2.143 42.916 40.800 -0.045 0.000 1.514 38 D HN -0.159 nan 8.370 nan 0.000 0.585 39 V N 3.422 123.226 119.914 -0.184 0.000 2.759 39 V HA -0.075 4.073 4.120 0.047 0.000 0.256 39 V C 1.353 177.498 176.094 0.084 0.000 1.080 39 V CA 1.525 63.667 62.300 -0.264 0.000 1.101 39 V CB -0.000 31.625 31.823 -0.329 0.000 0.698 39 V HN 0.490 nan 8.190 nan 0.000 0.477 40 E N -0.293 119.938 120.200 0.052 0.000 2.463 40 E HA 0.150 4.528 4.350 0.047 0.000 0.193 40 E C 1.802 178.446 176.600 0.072 0.000 1.041 40 E CA 0.639 57.088 56.400 0.081 0.000 0.879 40 E CB 0.450 30.176 29.700 0.043 0.000 0.997 40 E HN 0.575 nan 8.360 nan 0.000 0.478 41 G N 0.734 109.572 108.800 0.063 0.000 3.124 41 G HA2 0.321 4.309 3.960 0.047 0.000 0.212 41 G HA3 0.321 4.309 3.960 0.047 0.000 0.212 41 G C 0.382 175.309 174.900 0.045 0.000 1.181 41 G CA 0.561 45.682 45.100 0.035 0.000 0.803 41 G HN 0.220 nan 8.290 nan 0.000 0.529 42 A N -0.349 122.512 122.820 0.068 0.000 2.604 42 A HA 0.703 5.051 4.320 0.047 0.000 0.295 42 A C 0.064 177.683 177.584 0.057 0.000 1.067 42 A CA 0.004 52.071 52.037 0.049 0.000 0.683 42 A CB 0.566 19.586 19.000 0.034 0.000 1.281 42 A HN 0.826 nan 8.150 nan 0.000 0.407 43 S N 0.171 115.897 115.700 0.043 0.000 2.608 43 S HA 0.207 4.705 4.470 0.047 0.000 0.261 43 S C 0.995 175.629 174.600 0.056 0.000 1.314 43 S CA 0.692 58.922 58.200 0.050 0.000 0.992 43 S CB 0.811 64.033 63.200 0.036 0.000 0.935 43 S HN 0.893 nan 8.310 nan 0.000 0.564 44 Q N -0.018 119.830 119.800 0.080 0.000 2.124 44 Q HA -0.141 4.226 4.340 0.047 0.000 0.202 44 Q C 1.518 177.580 176.000 0.103 0.000 0.977 44 Q CA 1.436 57.315 55.803 0.126 0.000 0.850 44 Q CB -0.102 28.698 28.738 0.104 0.000 0.901 44 Q HN 0.759 nan 8.270 nan 0.000 0.429 45 E N 0.381 120.616 120.200 0.059 0.000 2.150 45 E HA -0.194 4.184 4.350 0.047 0.000 0.193 45 E C 1.532 178.142 176.600 0.016 0.000 0.985 45 E CA 0.958 57.383 56.400 0.042 0.000 0.814 45 E CB -0.045 29.671 29.700 0.026 0.000 0.752 45 E HN 0.512 nan 8.360 nan 0.000 0.466 46 E N 0.557 120.761 120.200 0.007 0.000 2.152 46 E HA -0.091 4.287 4.350 0.047 0.000 0.192 46 E C 1.989 178.565 176.600 -0.039 0.000 0.983 46 E CA 0.533 56.928 56.400 -0.008 0.000 0.818 46 E CB 0.288 29.992 29.700 0.007 0.000 0.758 46 E HN -0.028 nan 8.360 nan 0.000 0.467 47 V N 1.312 121.176 119.914 -0.083 0.000 2.295 47 V HA -0.252 3.896 4.120 0.047 0.000 0.246 47 V C 2.046 177.999 176.094 -0.236 0.000 1.049 47 V CA 2.169 64.323 62.300 -0.244 0.000 1.024 47 V CB -0.482 31.011 31.823 -0.550 0.000 0.648 47 V HN 0.294 nan 8.190 nan 0.000 0.447 48 E N -0.225 119.916 120.200 -0.097 0.000 2.085 48 E HA -0.284 4.094 4.350 0.047 0.000 0.194 48 E C 2.276 178.825 176.600 -0.084 0.000 0.994 48 E CA 1.457 57.828 56.400 -0.047 0.000 0.801 48 E CB -0.158 29.602 29.700 0.100 0.000 0.743 48 E HN 0.697 nan 8.360 nan 0.000 0.453 49 E N 0.569 120.729 120.200 -0.067 0.000 2.058 49 E HA -0.250 4.128 4.350 0.047 0.000 0.194 49 E C 2.008 178.534 176.600 -0.123 0.000 0.997 49 E CA 1.197 57.553 56.400 -0.074 0.000 0.801 49 E CB -0.079 29.589 29.700 -0.053 0.000 0.746 49 E HN 0.236 nan 8.360 nan 0.000 0.450 50 A N 0.623 123.347 122.820 -0.161 0.000 1.930 50 A HA -0.130 4.218 4.320 0.047 0.000 0.217 50 A C 2.187 179.590 177.584 -0.301 0.000 1.175 50 A CA 1.406 53.291 52.037 -0.254 0.000 0.627 50 A CB -0.429 18.380 19.000 -0.319 0.000 0.815 50 A HN 0.301 nan 8.150 nan 0.000 0.443 51 M N -0.471 118.954 119.600 -0.293 0.000 2.117 51 M HA -0.148 4.360 4.480 0.047 0.000 0.262 51 M C 1.244 177.411 176.300 -0.222 0.000 1.065 51 M CA 1.569 56.684 55.300 -0.309 0.000 1.114 51 M CB -0.415 31.954 32.600 -0.384 0.000 1.361 51 M HN 0.284 nan 8.290 nan 0.000 0.408 52 D N -0.534 119.770 120.400 -0.160 0.000 2.224 52 D HA -0.069 4.599 4.640 0.047 0.000 0.205 52 D C 1.883 178.117 176.300 -0.110 0.000 0.965 52 D CA 1.244 55.179 54.000 -0.109 0.000 0.852 52 D CB -0.247 40.511 40.800 -0.068 0.000 0.947 52 D HN 0.293 nan 8.370 nan 0.000 0.494 53 T N 0.008 114.484 114.554 -0.130 0.000 2.942 53 T HA -0.080 4.297 4.350 0.047 0.000 0.265 53 T C 1.213 175.830 174.700 -0.140 0.000 1.062 53 T CA 0.109 62.135 62.100 -0.124 0.000 1.139 53 T CB -0.287 68.503 68.868 -0.130 0.000 0.883 53 T HN 0.210 nan 8.240 nan 0.000 0.468 54 C N 5.452 124.643 119.300 -0.181 0.000 2.409 54 C HA 0.026 4.514 4.460 0.047 0.000 0.399 54 C C -0.227 174.686 174.990 -0.128 0.000 1.505 54 C CA -1.700 57.211 59.018 -0.179 0.000 1.435 54 C CB 0.186 27.792 27.740 -0.223 0.000 2.462 54 C HN 0.370 nan 8.230 nan 0.000 0.619 55 P HA -0.113 nan 4.420 nan 0.000 0.218 55 P C 0.942 178.203 177.300 -0.064 0.000 1.148 55 P CA 2.146 65.201 63.100 -0.074 0.000 0.822 55 P CB -0.201 31.461 31.700 -0.062 0.000 0.784 56 V N -5.068 114.804 119.914 -0.071 0.000 3.444 56 V HA 0.249 4.397 4.120 0.047 0.000 0.308 56 V C 0.488 176.539 176.094 -0.070 0.000 1.371 56 V CA -0.277 61.991 62.300 -0.054 0.000 1.141 56 V CB -0.827 30.974 31.823 -0.037 0.000 1.037 56 V HN -0.104 nan 8.190 nan 0.000 0.433 57 Q N 0.780 120.513 119.800 -0.112 0.000 2.423 57 Q HA -0.251 4.117 4.340 0.047 0.000 0.332 57 Q C 1.088 176.940 176.000 -0.246 0.000 1.355 57 Q CA 1.240 56.946 55.803 -0.162 0.000 0.947 57 Q CB -2.163 26.517 28.738 -0.097 0.000 1.189 57 Q HN 1.147 nan 8.270 nan 0.000 0.418 58 C N -3.127 116.013 119.300 -0.267 0.000 2.906 58 C HA 0.477 4.965 4.460 0.047 0.000 0.274 58 C C 1.097 175.781 174.990 -0.509 0.000 1.257 58 C CA -0.669 58.178 59.018 -0.285 0.000 1.695 58 C CB -0.357 27.342 27.740 -0.068 0.000 1.958 58 C HN 0.434 nan 8.230 nan 0.000 0.619 59 I N 2.198 122.428 120.570 -0.566 0.000 2.321 59 I HA 0.410 4.608 4.170 0.047 0.000 0.291 59 I C -0.445 175.224 176.117 -0.747 0.000 0.998 59 I CA -0.050 60.955 61.300 -0.492 0.000 1.227 59 I CB 0.525 38.346 38.000 -0.299 0.000 1.368 59 I HN 0.283 nan 8.210 nan 0.000 0.466 60 H N 3.272 122.028 119.070 -0.524 0.000 2.747 60 H HA 0.405 4.987 4.556 0.043 0.000 0.371 60 H C -1.270 173.878 175.328 -0.299 0.000 1.161 60 H CA -0.588 55.204 56.048 -0.427 0.000 1.167 60 H CB 1.280 30.805 29.762 -0.394 0.000 1.732 60 H HN 0.486 nan 8.280 nan 0.000 0.544 61 W N 0.657 122.026 121.300 0.115 0.000 2.215 61 W HA 0.301 4.958 4.660 -0.004 0.000 0.342 61 W C 0.056 176.722 176.519 0.245 0.000 1.237 61 W CA -0.133 57.319 57.345 0.178 0.000 1.283 61 W CB 0.857 30.396 29.460 0.133 0.000 1.131 61 W HN 0.583 nan 8.180 nan 0.000 0.606 62 E N 1.325 121.859 120.200 0.556 0.000 2.580 62 E HA 0.104 4.482 4.350 0.047 0.000 0.248 62 E C -0.419 176.340 176.600 0.265 0.000 1.018 62 E CA -0.166 56.477 56.400 0.404 0.000 0.775 62 E CB 0.522 30.481 29.700 0.432 0.000 1.378 62 E HN 0.372 nan 8.360 nan 0.000 0.401 63 D N 3.064 123.582 120.400 0.197 0.000 2.338 63 D HA -0.076 4.592 4.640 0.047 0.000 0.224 63 D C 0.653 177.000 176.300 0.078 0.000 0.967 63 D CA 0.386 54.447 54.000 0.102 0.000 0.896 63 D CB 0.353 41.185 40.800 0.054 0.000 1.028 63 D HN 0.698 nan 8.370 nan 0.000 0.493 64 E N 0.000 120.256 120.200 0.094 0.000 2.725 64 E HA 0.000 4.378 4.350 0.047 0.000 0.291 64 E CA 0.000 56.442 56.400 0.070 0.000 0.976 64 E CB 0.000 29.747 29.700 0.078 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440